1-(1-adamantyl)-2-(4-ethoxyphenyl)ethane-1,2-dione

C20H24O3 — CID 69109478

IUPAC1-(1-adamantyl)-2-(4-ethoxyphenyl)ethane-1,2-dione
SMILESCCOc1ccc(C(=O)C(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C20H24O3/c1-2-23-17-5-3-16(4-6-17)18(21)19(22)20-10-13-7-14(11-20)9-15(8-13)12-20/h3-6,13-15H,2,7-12H2,1H3
InChIKeyXBTHZACKXLFERL-UHFFFAOYSA-N
MW312.41 g/mol
LogP4.05
Rot. Bonds5

About 1-(1-adamantyl)-2-(4-ethoxyphenyl)ethane-1,2-dione

1-(1-adamantyl)-2-(4-ethoxyphenyl)ethane-1,2-dione (PubChem CID 69109478) has the molecular formula C20H24O3 and a molecular weight of 312.41 g/mol. Its IUPAC name is 1-(1-adamantyl)-2-(4-ethoxyphenyl)ethane-1,2-dione.

Molecular Properties

Compound Name1-(1-adamantyl)-2-(4-ethoxyphenyl)ethane-1,2-dione
PubChem CID69109478
Molecular FormulaC20H24O3
Molecular Weight312.41 g/mol
Exact Mass312.17
IUPAC Name1-(1-adamantyl)-2-(4-ethoxyphenyl)ethane-1,2-dione
SMILESCCOc1ccc(C(=O)C(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C20H24O3/c1-2-23-17-5-3-16(4-6-17)18(21)19(22)20-10-13-7-14(11-20)9-15(8-13)12-20/h3-6,13-15H,2,7-12H2,1H3
InChIKeyXBTHZACKXLFERL-UHFFFAOYSA-N
XLogP4.05
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-(4-ethoxyphenyl)tricyclo[4.3.1.13,8]undecane-1-carboxamide
CID 4231601
[2-(4-ethoxyphenyl)-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate
CID 7190589
N-[3-[2-(4-ethoxybenzoyl)hydrazinyl]-3-oxopropyl]adamantane-1-carboxamide
CID 8638102
2-(4-ethoxyphenyl)-2-oxoacetic acid
CID 5054841
[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
CID 7471448
3-(adamantane-1-carbonylamino)-3-(4-ethoxyphenyl)propanoic acid
CID 5197400
2-(1-adamantyl)-N'-[2-(4-ethoxyphenoxy)acetyl]acetohydrazide
CID 9475144
(3S)-3-(adamantane-1-carbonylamino)-3-(4-ethoxyphenyl)propanoate
CID 7291562
(3R)-3-(adamantane-1-carbonylamino)-3-(4-ethoxyphenyl)propanoate
CID 7291560
1-(1-adamantyl)-2-(4-methoxyphenoxy)ethanone
CID 102403256
1-(4-ethoxyphenyl)-2-(4-prop-2-enoxyphenyl)ethane-1,2-dione
CID 129074944
3-bromo-1-(4-ethoxyphenyl)propane-1,2-dione
CID 94697053

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-2-(4-ethoxyphenyl)ethane-1,2-dione?
The IUPAC name of 1-(1-adamantyl)-2-(4-ethoxyphenyl)ethane-1,2-dione (CID 69109478) is 1-(1-adamantyl)-2-(4-ethoxyphenyl)ethane-1,2-dione.
What is the SMILES notation for 1-(1-adamantyl)-2-(4-ethoxyphenyl)ethane-1,2-dione?
The canonical SMILES for 1-(1-adamantyl)-2-(4-ethoxyphenyl)ethane-1,2-dione is CCOc1ccc(C(=O)C(=O)C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of 1-(1-adamantyl)-2-(4-ethoxyphenyl)ethane-1,2-dione?
The InChIKey is XBTHZACKXLFERL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O3/c1-2-23-17-5-3-16(4-6-17)18(21)19(22)20-10-13-7-14(11-20)9-15(8-13)12-20/h3-6,13-15H,2,7-12H2,1H3.
What are the key properties of 1-(1-adamantyl)-2-(4-ethoxyphenyl)ethane-1,2-dione?
1-(1-adamantyl)-2-(4-ethoxyphenyl)ethane-1,2-dione has a molecular weight of 312.41 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-2-(4-ethoxyphenyl)ethane-1,2-dione is sourced from PubChem (CID 69109478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).